UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-phenyl-5H-[1,2,4]triazolo[5,4-c]quinoxaline-1,4-dione 2-phenyl-5H-[1,2,4]triazolo[5,4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 515 0.42 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 80 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 515 0.42 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 80 0.47 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 515 0.42 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 80 0.47 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.35 6.93 -13.19 1 6 0 72 278.271 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(m-tolyl)-5H-[1,2,4]triazolo[5,4-c]quinoxaline-1,4-dione 2-(m-tolyl)-5H-[1,2,4]triazolo[5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 436 0.40 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 91 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 436 0.40 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 91 0.45 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 436 0.40 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 91 0.45 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.99 7.6 -13.12 1 6 0 72 292.298 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chlorophenyl)-5H-[1,2,4]triazolo[5,4-c]quinoxaline-1,4-dione 2-(4-chlorophenyl)-5H-[1,2,4]tri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1015 0.38 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 114 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 114 0.44 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 1015 0.38 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 114 0.44 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 7.46 -10.88 1 6 0 72 312.716 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-phenyl-[1,2,4]triazolo[5,4-c]quinoxaline-1,4-dione 5-methyl-2-phenyl-[1,2,4]triazol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 309 0.41 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 37 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 309 0.41 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 36.6 0.47 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 309 0.41 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 36.6 0.47 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.87 8.68 -14.07 0 6 0 61 292.298 1 ↓

Analogs

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Popular Name: 5-methyl-2-(p-tolyl)-[1,2,4]triazolo[5,4-c]quinoxaline-1,4-dione 5-methyl-2-(p-tolyl)-[1,2,4]tria…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 504 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 504 0.38 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 504 0.38 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.32 9.36 -13.74 0 6 0 61 306.325 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[5,4-c]quinoxaline-1,4-dione 2-(4-chlorophenyl)-5-methyl-[1,2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 137 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 137 0.42 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 137 0.42 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.55 9.2 -11.62 0 6 0 61 326.743 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-phenyl-5-propyl-[1,2,4]triazolo[5,4-c]quinoxaline-1,4-dione 2-phenyl-5-propyl-[1,2,4]triazol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 406 0.37 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 1246 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 406 0.37 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 406 0.37 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1246 0.34 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.75 10.34 -13.7 0 6 0 61 320.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(p-tolyl)-5H-[1,2,4]triazolo[5,4-c]quinoxaline-1,4-dione 2-(p-tolyl)-5H-[1,2,4]triazolo[5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 155 0.43 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 25 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 155 0.43 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 25 0.48 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 155 0.43 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 25 0.48 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.80 7.61 -12.88 1 6 0 72 292.298 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-phenyl-5-prop-2-ynyl-[1,2,4]triazolo[5,4-c]quinoxaline-1,4-dione 2-phenyl-5-prop-2-ynyl-[1,2,4]tr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 2200 0.33 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 479 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 479 0.37 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 2200 0.33 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 479 0.37 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 10.1 -14.18 0 6 0 61 316.32 2 ↓

Parameters Provided:

ring.id = 150787
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 150787 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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